(1S,2S,3R,4R)-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]bicyclo[2.2.1]heptan-2-amine

• ChemBase编号: 837620
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: [C@@H]1(C(=O)N2CCN(CCC2)CCCc2ccccc2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N1CCCN(CC1)CCCc1ccccc1)C2
• InChI: InChI=1S/C22H33N3O/c23-21-19-10-9-18(16-19)20(21)22(26)25-13-5-12-24(14-15-25)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,18-21H,4-5,8-16,23H2/t18-,19+,20-,21+/m1/s1
• InChIKey: VZZACXJKRQONLX-MHTWAQMVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4R)-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• IUPAC传统名: (1S,2S,3R,4R)-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• 别名: ((1S*,2S*,3R*,4R*)-3-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}bicyclo[2.2.1]hept-2-yl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5672872
• LogD (pH = 7.4): -0.8358251
• Log P: 2.3013527
• 摩尔折射率: 106.1356 cm^3
• 极化性: 41.809784 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5