2-[(3-methoxyphenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 703179
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H25N5O2/c1-29-17-4-2-3-16(11-17)13-27-14-22(12-19(27)28)6-9-26(10-7-22)21-18-5-8-23-20(18)24-15-25-21/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3,(H,23,24,25)
• InChIKey: ALQOBCBVQOHUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.562929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7239562
• LogD (pH = 7.4): 2.0299532
• Log P: 2.2252374
• 摩尔折射率: 112.1404 cm^3
• 极化性: 42.65368 Å^3
• 极化表面积: 74.35 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: 2.08
• LOG S: -3.83
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4