{[(1R,5S,6R)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 631570
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C[C@H]3[C@H]([C@@H]3CN(CCc3ncccc3)C)C2)c(oc(c1)C)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cc(oc1C)C)CCc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-14-10-17(15(2)26-14)21(25)24-12-19-18(20(19)13-24)11-23(3)9-7-16-6-4-5-8-22-16/h4-6,8,10,18-20H,7,9,11-13H2,1-3H3/t18-,19-,20+
• InChIKey: ZGPVOWVCJTTXJF-OWZKRDHZSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6R)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[(1R,5S,6R)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[(1R*,5S*,6r)-3-(2,5-dimethyl-3-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-methyl-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7680299
• LogD (pH = 7.4): -0.23316611
• Log P: 1.500381
• 摩尔折射率: 102.5836 cm^3
• 极化性: 38.821884 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.88
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6