(1S,5R)-6-(7-chloro-1-methyl-1H-indole-2-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 849850
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C18H22ClN3O/c1-20-9-12-6-7-14(11-20)22(10-12)18(23)16-8-13-4-3-5-15(19)17(13)21(16)2/h3-5,8,12,14H,6-7,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: SHZYXBZTTIATPV-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.19040449
• LogD (pH = 7.4): 1.5808709
• Log P: 2.5349278
• 摩尔折射率: 93.4668 cm^3
• 极化性: 36.814697 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 1