N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 413594
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c2c(cnc1C)CNCC2)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1ncc2c(c1CNC1CCOC3(C1)CCOCC3)CCNC2
• InChI: InChI=1S/C19H29N3O2/c1-14-18(17-2-6-20-11-15(17)12-21-14)13-22-16-3-7-24-19(10-16)4-8-23-9-5-19/h12,16,20,22H,2-11,13H2,1H3
• InChIKey: NKHGVTHRCGOKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.2651243
• LogD (pH = 7.4): -3.672433
• Log P: -0.11032937
• 摩尔折射率: 95.1388 cm^3
• 极化性: 37.298107 Å^3
• 极化表面积: 55.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: 0.0
• 极化表面积: 55.41 Å^2
• 可自由旋转的化学键: 3