8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 694571
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C23H30N4O3/c1-25-21(18-7-8-18)19(15-24-25)16-26-11-9-23(10-12-26)17-27(22(28)30-23)13-14-29-20-5-3-2-4-6-20/h2-6,15,18H,7-14,16-17H2,1H3
• InChIKey: YCSXZVPRRODVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37097558
• LogD (pH = 7.4): 1.4028352
• Log P: 2.2351182
• 摩尔折射率: 125.6659 cm^3
• 极化性: 44.274544 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.67
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7