(1S,4S)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 428216
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)NCCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCCNC(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C19H32N2O2/c1-14-18(2,3)15-5-8-19(14,13-15)17(23)20-9-4-10-21-11-6-16(22)7-12-21/h15-16,22H,1,4-13H2,2-3H3,(H,20,23)/t15-,19-/m0/s1
• InChIKey: ZCGWCNXPQWKEDQ-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4S)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4S*)-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.116454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.829679
• LogD (pH = 7.4): -0.11211962
• Log P: 1.1647321
• 摩尔折射率: 93.1698 cm^3
• 极化性: 36.64965 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.92
• LOG S: -3.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5