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

• ChemBase编号: 478789
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1[C@H](C(=O)NCCCC)CC=CC1)CC2)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H31N3O4/c1-3-4-11-21-17(24)15-7-5-6-8-16(15)18(25)23-12-9-20(10-13-23)14-22(2)19(26)27-20/h5-6,15-16H,3-4,7-14H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: HIBIFPDJFZJJBE-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7572554
• LogD (pH = 7.4): 0.7572567
• Log P: 0.7572567
• 摩尔折射率: 102.677 cm^3
• 极化性: 39.49792 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5