N-cyclopropyl-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase编号: 219218
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC1CC1)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NC1CC1
• InChI: InChI=1S/C22H29N3O5/c1-29-17-6-2-15(3-7-17)22(10-12-30-13-11-22)14-25-20(27)18(24-21(25)28)8-9-19(26)23-16-4-5-16/h2-3,6-7,16,18H,4-5,8-14H2,1H3,(H,23,26)(H,24,28)/t18-/m0/s1
• InChIKey: JVPRMFJBEFWITD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164275128
• PubChem CID: 16409132

理论计算性质

• Acid pKa: 11.691256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6472868
• LogD (pH = 7.4): 0.64726555
• Log P: 0.64728755
• 摩尔折射率: 109.407 cm^3
• 极化性: 42.656807 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds