1-(2,3-dihydro-1H-indol-1-yl)-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 533553
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: N1(C(=O)CN2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C21H26N4OS/c26-21(25-8-7-17-3-1-2-4-20(17)25)13-24-10-16-5-6-19(24)12-23(9-16)11-18-14-27-15-22-18/h1-4,14-16,19H,5-13H2/t16-,19+/m0/s1
• InChIKey: NJTJUDGJQHFSNG-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 17.5351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2141741
• LogD (pH = 7.4): 1.4689285
• Log P: 1.8883528
• 摩尔折射率: 107.9458 cm^3
• 极化性: 41.852524 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.84
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4