(1R,6S)-N-butyl-6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 554370
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)CC)CC1)[C@@H]1[C@H](C(=O)NCCCC)CC=CC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C22H35N3O3/c1-3-5-12-23-20(27)17-8-6-7-9-18(17)21(28)25-13-10-22(11-14-25)15-19(26)24(4-2)16-22/h6-7,17-18H,3-5,8-16H2,1-2H3,(H,23,27)/t17-,18+/m1/s1
• InChIKey: GNDALSTUCDLUSM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-butyl-6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: (1R,6S)-N-butyl-6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclohex-3-ene-1-carboxamide
• 别名: (1R*,6S*)-N-butyl-6-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.923512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9288024
• LogD (pH = 7.4): 0.928804
• Log P: 0.928804
• 摩尔折射率: 110.7202 cm^3
• 极化性: 42.456116 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6