(1S,5R)-3-[(6-chloro-2H-chromen-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 694003
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)CC1=Cc2c(OC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H21ClN2O2/c19-15-4-5-17-14(7-15)6-12(11-23-17)8-21-9-13-2-1-3-16(10-21)20-18(13)22/h4-7,13,16H,1-3,8-11H2,(H,20,22)/t13-,16+/m1/s1
• InChIKey: WEWPODNQSZGIML-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-chloro-2H-chromen-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(6-chloro-2H-chromen-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(6-chloro-2H-chromen-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.445339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29191938
• LogD (pH = 7.4): 1.4794456
• Log P: 2.4306612
• 摩尔折射率: 91.2317 cm^3
• 极化性: 35.346493 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2