{[(1R,5S,6S)-3-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 561963
• 分子式: C18H24ClN3
• 平均质量: 317.85626
• 单一同位素质量: 317.16587546
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C18H24ClN3/c1-11-13-6-12(19)4-5-17(13)20-18(11)10-22-8-15-14(7-21(2)3)16(15)9-22/h4-6,14-16,20H,7-10H2,1-3H3/t14-,15-,16+
• InChIKey: VHIMRJCZYKVBSI-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: ({(1R*,5S*,6r)-3-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 16.65209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.7056012
• LogD (pH = 7.4): -1.0542278
• Log P: 2.9153612
• 摩尔折射率: 93.6188 cm^3
• 极化性: 37.35565 Å^3
• 极化表面积: 22.27 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: 2.82
• LOG S: -2.92
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4