4-[6-(methoxymethyl)pyrimidin-4-yl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 365491
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(c2cc(ncn2)COC)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc(c1)COC
• InChI: InChI=1S/C19H29N5O2/c1-4-8-23-9-7-19(6-5-18(23)25)14-24(11-10-22(19)2)17-12-16(13-26-3)20-15-21-17/h4,12,15H,1,5-11,13-14H2,2-3H3
• InChIKey: LNOSKPFBGDLZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[6-(methoxymethyl)-4-pyrimidinyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7593143
• LogD (pH = 7.4): 0.017504625
• Log P: 0.8038922
• 摩尔折射率: 103.3329 cm^3
• 极化性: 39.0276 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5