N-{[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-(thiophen-3-ylmethyl)cyclopropanamine

• ChemBase编号: 789935
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: [C@@H]12[C@@H]([C@H]1CN(C1CC1)Cc1cscc1)CN(C(=O)N1CCOCC1)C2
• Canonical SMILES: O=C(N1CCOCC1)N1C[C@@H]2[C@H](C1)[C@H]2CN(C1CC1)Cc1cscc1
• InChI: InChI=1S/C19H27N3O2S/c23-19(20-4-6-24-7-5-20)22-11-17-16(18(17)12-22)10-21(15-1-2-15)9-14-3-8-25-13-14/h3,8,13,15-18H,1-2,4-7,9-12H2/t16-,17-,18+
• InChIKey: JCXOKUZFCRACSY-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-(thiophen-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[(1R,5S,6R)-3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-(thiophen-3-ylmethyl)cyclopropanamine
• 别名: N-{[(1R*,5S*,6r)-3-(morpholin-4-ylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-(3-thienylmethyl)cyclopropanamine

理论计算性质

JChem

• LogD (pH = 7.4): -0.47027326
• Log P: 1.1473389
• 摩尔折射率: 98.9416 cm^3
• 极化性: 38.2663 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.058785

Provided by Chembridge

• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0