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

• ChemBase编号: 620184
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H22ClN3O/c1-11-15-7-13(19)5-6-16(15)21-17(11)10-22-8-12-3-2-4-14(9-22)20-18(12)23/h5-7,12,14,21H,2-4,8-10H2,1H3,(H,20,23)/t12-,14+/m1/s1
• InChIKey: HZAIDZUBIZMBMB-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866959
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.05102597
• LogD (pH = 7.4): 1.628003
• Log P: 3.0294342
• 摩尔折射率: 92.6597 cm^3
• 极化性: 37.00625 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.54
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2