4-[(2-aminopyridin-3-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 551598
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C12(N(CCN(Cc3c(nccc3)N)C1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccnc1N
• InChI: InChI=1S/C19H29N5O/c1-3-10-24-11-8-19(7-6-17(24)25)15-23(13-12-22(19)2)14-16-5-4-9-21-18(16)20/h3-5,9H,1,6-8,10-15H2,2H3,(H2,20,21)
• InChIKey: GYIMOSUUUUILJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyridin-3-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-aminopyridin-3-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(2-amino-3-pyridinyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7055614
• LogD (pH = 7.4): -0.8288779
• Log P: 0.5569085
• 摩尔折射率: 102.2813 cm^3
• 极化性: 38.912132 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.14
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4