1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 369106
• 分子式: C25H45N3O
• 平均质量: 403.6443
• 单一同位素质量: 403.35626308
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H45N3O/c1-21(2)27-14-9-22(10-15-27)17-24(29)28-16-12-25(20-28)11-6-13-26(19-25)18-23-7-4-3-5-8-23/h21-23H,3-20H2,1-2H3
• InChIKey: OVILWPNISHCPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: 7-(cyclohexylmethyl)-2-[(1-isopropyl-4-piperidinyl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2745802
• LogD (pH = 7.4): -1.0283732
• Log P: 3.5277398
• 摩尔折射率: 122.2547 cm^3
• 极化性: 48.137257 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4