N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 656894
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC2CCOC3(C2)CCOCC3)CC1
• InChI: InChI=1S/C19H31N3O2/c1-15-11-16(2)22(21-15)14-18(4-5-18)13-20-17-3-8-24-19(12-17)6-9-23-10-7-19/h11,17,20H,3-10,12-14H2,1-2H3
• InChIKey: VMBQTGKBRJPXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)1,9-dioxaspiro[5.5]undec-4-ylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4560168
• LogD (pH = 7.4): -2.0900285
• Log P: 0.78168386
• 摩尔折射率: 106.0901 cm^3
• 极化性: 37.087227 Å^3
• 极化表面积: 48.31 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.56
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5