(1S,5R)-6-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 646965
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(cc1)C)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N2O/c1-14-2-4-15(5-3-14)10-20-12-17-8-9-18(13-20)21(19(17)22)11-16-6-7-16/h2-5,16-18H,6-13H2,1H3/t17-,18+/m0/s1
• InChIKey: IKIXHTWURDUWEW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(4-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Log P: 2.966311
• 摩尔折射率: 89.1286 cm^3
• 极化性: 34.747612 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.13138025
• LogD (pH = 7.4): 1.8901541

Provided by Chembridge

• Log P: 2.93
• LOG S: -3.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0