(1S,5R)-3-[(3-chloro-1H-indol-2-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 617002
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C20H24ClN3O/c21-19-16-3-1-2-4-17(16)22-18(19)12-23-10-14-7-8-15(11-23)24(20(14)25)9-13-5-6-13/h1-4,13-15,22H,5-12H2/t14-,15+/m0/s1
• InChIKey: SPBIXSVNKOPPCC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chloro-1H-indol-2-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chloro-1H-indol-2-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-chloro-1H-indol-2-yl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.218157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1742753
• LogD (pH = 7.4): 2.771299
• Log P: 3.0756974
• 摩尔折射率: 99.8562 cm^3
• 极化性: 40.065315 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.36
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4