(1S,9R)-11-{2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 643922
• 分子式: C24H27N7O2
• 平均质量: 445.51688
• 单一同位素质量: 445.22262314
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N7O2/c32-23-7-3-6-21-20-10-17(12-30(21)23)11-29(14-20)24(33)16-31-22(25-26-27-31)15-28-9-8-18-4-1-2-5-19(18)13-28/h1-7,17,20H,8-16H2
• InChIKey: AOPXBSCQCZHENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-{[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]acetyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19929929
• LogD (pH = 7.4): 0.15598342
• Log P: 0.16305424
• 摩尔折射率: 139.2616 cm^3
• 极化性: 46.776783 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.59
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4