N-[(3R,4S)-1-(carbamoylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 401118
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)C2(COC)CCC2)CN(C1)CC(=O)N
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)CC(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-12-4-5-15(25-12)13-8-21(10-16(19)22)9-14(13)20-17(23)18(11-24-2)6-3-7-18/h4-5,13-14H,3,6-11H2,1-2H3,(H2,19,22)(H,20,23)/t13-,14-/m0/s1
• InChIKey: PMJJDMRCWKENAV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.972255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8497554
• LogD (pH = 7.4): -0.07616963
• Log P: -0.047883455
• 摩尔折射率: 92.7274 cm^3
• 极化性: 36.123257 Å^3
• 极化表面积: 97.8 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: 2
• Log P: 0.26
• LOG S: -3.28
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 7