(1R,5R)-N,N-dimethyl-6-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 508468
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CN3Cc4c(CC3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-22(2)21(27)24-11-16-7-8-19(14-24)25(12-16)20(26)15-23-10-9-17-5-3-4-6-18(17)13-23/h3-6,16,19H,7-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: CLXXHVRVOJIKGJ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.98

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83939517
• LogD (pH = 7.4): 0.6308287
• Log P: 0.8308306
• 摩尔折射率: 106.2233 cm^3
• 极化性: 40.76472 Å^3
• 极化表面积: 47.1 Å^2