3-(1H-1,2,3,4-tetrazol-1-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]propanamide

• ChemBase编号: 352831
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: n1nn(cn1)CCC(=O)N[C@H]1C[C@@H](C(=O)N2CCSCC2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)N1CCSCC1)CCn1cnnn1
• InChI: InChI=1S/C14H22N6O2S/c21-13(3-4-20-10-15-17-18-20)16-12-2-1-11(9-12)14(22)19-5-7-23-8-6-19/h10-12H,1-9H2,(H,16,21)/t11-,12+/m0/s1
• InChIKey: VNJFWMGBAKZEPY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]propanamide
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]propanamide
• 别名: 3-(1H-tetrazol-1-yl)-N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.24688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9365447
• LogD (pH = 7.4): -0.9365441
• Log P: -0.9365441
• 摩尔折射率: 100.6663 cm^3
• 极化性: 33.45252 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.11
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5