(1S,3R)-N-(cyclohex-1-en-1-ylmethyl)-3-[3-(thiophen-3-yl)propanamido]cyclopentane-1-carboxamide

• ChemBase编号: 461977
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C(=O)(NCC1=CCCCC1)[C@@H]1C[C@H](NC(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NCC1=CCCCC1)CCc1ccsc1
• InChI: InChI=1S/C20H28N2O2S/c23-19(9-6-16-10-11-25-14-16)22-18-8-7-17(12-18)20(24)21-13-15-4-2-1-3-5-15/h4,10-11,14,17-18H,1-3,5-9,12-13H2,(H,21,24)(H,22,23)/t17-,18+/m0/s1
• InChIKey: JNVULNNMXDFHGQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(cyclohex-1-en-1-ylmethyl)-3-[3-(thiophen-3-yl)propanamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(cyclohex-1-en-1-ylmethyl)-3-[3-(thiophen-3-yl)propanamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(1-cyclohexen-1-ylmethyl)-3-{[3-(3-thienyl)propanoyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.304697
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.033575
• LogD (pH = 7.4): 3.0335755
• Log P: 3.0335755
• 摩尔折射率: 101.6813 cm^3
• 极化性: 39.163086 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.08
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7