N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 369452
• 分子式: C27H41N3OS
• 平均质量: 455.69894
• 单一同位素质量: 455.29703395
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1scc(c1)CN1CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1scc(c1)CN1CCCCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C27H41N3OS/c31-26(28-12-9-22-7-3-1-4-8-22)25-18-27(25)10-15-30(16-11-27)20-24-17-23(21-32-24)19-29-13-5-2-6-14-29/h7,17,21,25H,1-6,8-16,18-20H2,(H,28,31)
• InChIKey: UXVNRUAVNBSGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.769402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2800002
• LogD (pH = 7.4): 2.1019862
• Log P: 4.30779
• 摩尔折射率: 135.7706 cm^3
• 极化性: 52.441544 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8