8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 736233
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)CCc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c22-18-7-6-17(14-18)19(25)23-12-9-21(10-13-23)15-24(20(26)27-21)11-8-16-4-2-1-3-5-16/h1-5,17-18H,6-15,22H2/t17-,18+/m0/s1
• InChIKey: UWNNNHHYTUSQQF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7937447
• LogD (pH = 7.4): -1.3894669
• Log P: 1.2307668
• 摩尔折射率: 102.8216 cm^3
• 极化性: 40.405354 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4