7-(cyclopropylmethyl)-2-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 733937
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H30N4O/c1-3-9-24-14-18(16(2)21-24)13-22-11-8-20(15-22)7-4-10-23(19(20)25)12-17-5-6-17/h3,14,17H,1,4-13,15H2,2H3
• InChIKey: HNTKPOXHUMRQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3382794
• LogD (pH = 7.4): 0.17030919
• Log P: 1.937609
• 摩尔折射率: 111.8132 cm^3
• 极化性: 38.664948 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6