3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 457872
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H29N5O/c1-15-13-21-5-2-17(15)23-8-10-24(11-9-23)18(25)16-12-19(14-22-16)3-6-20-7-4-19/h2,5,13,16,20,22H,3-4,6-12,14H2,1H3
• InChIKey: VTDPDEBKLHBDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.2473073
• LogD (pH = 7.4): -5.9234133
• Log P: 0.1802863
• 摩尔折射率: 99.2127 cm^3
• 极化性: 38.34526 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.08
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 2