N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3,5-dimethyladamantane-1-carboxamide

• ChemBase编号: 665013
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C12(C(=O)N[C@@H]3[C@H](C(=O)N)CC=CC3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C20H30N2O2/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)17(24)22-15-6-4-3-5-14(15)16(21)23/h3-4,13-15H,5-12H2,1-2H3,(H2,21,23)(H,22,24)/t13?,14-,15+,18?,19?,20?/m1/s1
• InChIKey: KGQQDQSARQAPST-URUYWHSHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3,5-dimethyladamantane-1-carboxamide
• IUPAC传统名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3,5-dimethyladamantane-1-carboxamide
• 别名: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-3,5-dimethyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.674207
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4056172
• LogD (pH = 7.4): 2.4056616
• Log P: 2.4056623
• 摩尔折射率: 94.0963 cm^3
• 极化性: 36.825363 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.13
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 3